ChemSpider 2D Image | 1,3,3-Trimethyl-1-phenylindan | C18H20

1,3,3-Trimethyl-1-phenylindan

  • Molecular FormulaC18H20
  • Average mass236.351 Da
  • Monoisotopic mass236.156494 Da
  • ChemSpider ID18644

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,3-trimethyl-3-phenyl-2,3-dihydro-1H-indene
1,1,3-Trimethyl-3-phenylindan [German] [ACD/IUPAC Name]
1,1,3-Trimethyl-3-phenylindane [ACD/IUPAC Name]
1,1,3-Triméthyl-3-phénylindane [French] [ACD/IUPAC Name]
1,3,3-Trimethyl-1-phenylindan
1,3,3-Trimethyl-1-phenylindane
1H-Indene, 2,3-dihydro-1,1,3-trimethyl-3-phenyl- [ACD/Index Name]
1-Phenyl-1,3,3-trimethylindan
1-phenyl-1,3,3-trimethylindane
2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T7TE1607F0 [DBID]
UNII:T7TE1607F0 [DBID]
NSC 11311 [DBID]
NSC 55135 [DBID]
NSC11311 [DBID]
NSC55135 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1889 (estimated with error: 55) NIST Spectra mainlib_39311, replib_159032, replib_65049

    • Retention Index (Normal Alkane):

      1716 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 3910358; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 308.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.7±0.8 kJ/mol
Flash Point: 156.5±11.7 °C
Index of Refraction: 1.554
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9779.53
ACD/KOC (pH 5.5): 24995.34
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9779.53
ACD/KOC (pH 7.4): 24995.34
Polar Surface Area: 0 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 239.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000693  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    BP  (exp database):  308.5 deg C
    Subcooled liquid VP: 0.00124 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2525
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033947 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.536E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -1.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3953
   Biowin2 (Non-Linear Model)     :   0.1197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8318
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2930
     BioHC Half-Life (days)     :  19.6327

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 7.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  6.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.000538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8554 E-12 cm3/molecule-sec
      Half-Life =     0.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+005
      Log Koc:  5.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.850 (BCF = 7083)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000725 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.81  hours
    Half-Life from Model Lake :      159.6  hours   (6.649 days)

 Removal In Wastewater Treatment:
    Total removal:              91.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           23.6         1000       
   Water     3.95            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  51.1            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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